REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1omb_1_A DATA FIRST_RESID 4 DATA SEQUENCE cIAEDYGKcT WGGTKccRGR PcRcSMIGTN cEcTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 c HA 0.000 4.577 4.570 0.012 0.000 0.325 4 c C 0.000 174.099 174.090 0.015 0.000 1.270 4 c CA 0.000 56.336 56.329 0.011 0.000 1.963 4 c CB 0.000 42.515 42.510 0.008 0.000 2.134 5 I N 1.730 122.310 120.570 0.017 0.000 2.316 5 I HA 0.190 4.374 4.170 0.023 0.000 0.286 5 I C -0.235 175.895 176.117 0.021 0.000 1.107 5 I CA -0.476 60.837 61.300 0.022 0.000 1.219 5 I CB -0.727 37.288 38.000 0.025 0.000 1.455 5 I HN 0.321 8.540 8.210 0.015 0.000 0.498 6 A N 4.934 127.767 122.820 0.022 0.000 2.337 6 A HA 0.139 4.471 4.320 0.020 0.000 0.227 6 A C -0.790 176.813 177.584 0.032 0.000 1.259 6 A CA 0.027 52.078 52.037 0.022 0.000 0.870 6 A CB 0.274 19.285 19.000 0.018 0.000 0.927 6 A HN 0.068 8.231 8.150 0.021 0.000 0.497 7 E N -1.147 119.077 120.200 0.039 0.000 2.314 7 E HA 0.063 4.442 4.350 0.048 0.000 0.262 7 E C -0.785 175.865 176.600 0.083 0.000 1.093 7 E CA -1.112 55.321 56.400 0.054 0.000 0.908 7 E CB 1.061 30.791 29.700 0.051 0.000 1.091 7 E HN -0.451 7.843 8.360 0.036 0.088 0.425 8 D N 0.841 121.312 120.400 0.118 0.000 2.351 8 D HA -0.046 4.708 4.640 0.190 0.000 0.251 8 D C -0.423 176.099 176.300 0.370 0.000 1.137 8 D CA 1.028 55.168 54.000 0.233 0.000 0.879 8 D CB -0.111 40.832 40.800 0.238 0.000 1.181 8 D HN 0.188 8.615 8.370 0.094 0.000 0.448 9 Y N -3.383 116.925 120.300 0.014 0.000 4.538 9 Y HA -0.485 4.330 4.550 0.018 -0.255 0.225 9 Y C 0.125 176.033 175.900 0.015 0.000 1.074 9 Y CA 1.225 59.333 58.100 0.015 0.000 1.942 9 Y CB -2.794 35.673 38.460 0.010 0.000 1.618 9 Y HN -0.066 8.292 8.280 0.130 0.000 0.642 10 G N -2.448 106.429 108.800 0.128 0.000 2.321 10 G HA2 -0.295 3.715 3.960 0.085 0.000 0.237 10 G HA3 -0.295 3.702 3.960 0.063 0.000 0.237 10 G C -1.274 173.662 174.900 0.060 0.000 1.282 10 G CA -0.187 44.962 45.100 0.081 0.000 0.886 10 G HN -0.912 7.388 8.290 0.119 0.061 0.528 11 K N 3.027 123.459 120.400 0.054 0.000 2.469 11 K HA -0.004 4.478 4.320 0.041 -0.137 0.274 11 K C -0.040 176.583 176.600 0.039 0.000 0.983 11 K CA 1.650 57.962 56.287 0.041 0.000 0.974 11 K CB 0.801 33.321 32.500 0.033 0.000 0.913 11 K HN 0.214 8.497 8.250 0.054 0.000 0.493 12 c N 2.224 120.849 118.600 0.042 0.000 3.295 12 c HA 0.339 4.940 4.570 0.051 0.000 0.370 12 c C -1.800 172.333 174.090 0.072 0.000 1.974 12 c CA -2.557 53.808 56.329 0.059 0.000 1.282 12 c CB 2.858 45.412 42.510 0.075 0.000 2.380 12 c HN 0.222 8.473 8.230 0.035 0.000 0.443 13 T N 0.252 114.872 114.554 0.111 0.000 3.041 13 T HA 0.417 4.829 4.350 0.102 0.000 0.321 13 T C -0.506 174.349 174.700 0.258 0.000 1.184 13 T CA -0.227 61.954 62.100 0.134 0.000 1.050 13 T CB 3.049 71.968 68.868 0.085 0.000 1.159 13 T HN -0.145 8.163 8.240 0.114 0.000 0.469 14 W N 6.302 127.598 121.300 -0.007 0.000 2.666 14 W HA -0.152 4.503 4.660 -0.009 0.000 0.365 14 W C 0.989 177.505 176.519 -0.006 0.000 1.224 14 W CA 1.126 58.466 57.345 -0.007 0.000 1.515 14 W CB -1.486 27.970 29.460 -0.007 0.000 1.562 14 W HN 0.456 8.816 8.180 0.300 0.000 0.455 15 G N 3.138 111.999 108.800 0.102 0.000 2.211 15 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.201 15 G HA3 -0.298 3.701 3.960 0.064 0.000 0.201 15 G C -0.645 174.281 174.900 0.044 0.000 0.997 15 G CA -0.555 44.572 45.100 0.046 0.000 0.652 15 G HN -0.081 8.247 8.290 0.064 0.000 0.500 16 G N 0.298 109.136 108.800 0.063 0.000 3.392 16 G HA2 0.278 4.258 3.960 0.034 0.000 0.188 16 G HA3 0.278 4.269 3.960 0.052 0.000 0.188 16 G C -1.042 173.880 174.900 0.035 0.000 1.485 16 G CA -0.649 44.478 45.100 0.046 0.000 0.943 16 G HN -0.312 7.854 8.290 0.095 0.181 0.627 17 T N 4.385 118.961 114.554 0.036 0.000 2.751 17 T HA -0.118 4.244 4.350 0.020 0.000 0.290 17 T C -0.703 174.016 174.700 0.032 0.000 0.919 17 T CA 0.803 62.920 62.100 0.028 0.000 1.136 17 T CB -0.050 68.834 68.868 0.027 0.000 0.875 17 T HN -0.031 8.232 8.240 0.040 0.000 0.532 18 K N 6.195 126.606 120.400 0.019 0.000 2.109 18 K HA 0.180 4.518 4.320 0.030 0.000 0.243 18 K C -0.709 175.898 176.600 0.012 0.000 1.006 18 K CA -0.933 55.363 56.287 0.014 0.000 0.917 18 K CB 1.687 34.182 32.500 -0.008 0.000 1.081 18 K HN 0.007 8.264 8.250 0.011 0.000 0.468 19 c N 1.353 119.958 118.600 0.008 0.000 2.644 19 c HA -0.036 4.661 4.570 0.011 -0.121 0.417 19 c C 1.272 175.362 174.090 0.000 0.000 1.304 19 c CA 0.934 57.266 56.329 0.005 0.000 2.035 19 c CB -1.443 41.066 42.510 -0.002 0.000 2.673 19 c HN 0.453 8.688 8.230 0.007 0.000 0.602 20 c N 7.075 125.677 118.600 0.003 0.000 2.665 20 c HA -0.183 4.387 4.570 -0.000 0.000 0.416 20 c C 1.291 175.380 174.090 -0.002 0.000 1.305 20 c CA 2.308 58.638 56.329 0.001 0.000 1.903 20 c CB -0.710 41.803 42.510 0.005 0.000 2.704 20 c HN 0.381 8.615 8.230 0.007 0.000 0.629 21 R N 0.321 120.818 120.500 -0.005 0.000 2.808 21 R HA -0.309 4.027 4.340 -0.006 0.000 0.239 21 R C -0.677 175.616 176.300 -0.012 0.000 0.762 21 R CA 1.517 57.613 56.100 -0.007 0.000 1.729 21 R CB -1.302 28.995 30.300 -0.005 0.000 1.223 21 R HN 0.670 8.938 8.270 -0.004 0.000 0.569 22 G N -0.429 108.363 108.800 -0.014 0.000 2.857 22 G HA2 -0.285 3.660 3.960 -0.026 0.000 0.166 22 G HA3 -0.285 3.661 3.960 -0.024 0.000 0.166 22 G C -1.206 173.680 174.900 -0.024 0.000 1.060 22 G CA -0.573 44.514 45.100 -0.022 0.000 0.976 22 G HN -0.259 7.912 8.290 -0.011 0.112 0.549 23 R N 0.435 120.923 120.500 -0.021 0.000 2.532 23 R HA 0.429 4.755 4.340 -0.024 0.000 0.295 23 R C -2.236 174.051 176.300 -0.022 0.000 0.968 23 R CA -3.417 52.670 56.100 -0.023 0.000 0.916 23 R CB 0.748 31.034 30.300 -0.024 0.000 1.124 23 R HN -0.565 7.695 8.270 -0.017 0.000 0.463 24 P HA -0.018 4.392 4.420 -0.016 0.000 0.271 24 P C -1.433 175.880 177.300 0.022 0.000 1.216 24 P CA -0.667 62.430 63.100 -0.004 0.000 0.776 24 P CB 0.537 32.236 31.700 -0.002 0.000 0.881 25 c N 2.774 121.430 118.600 0.094 0.000 2.295 25 c HA 0.093 4.681 4.570 0.031 0.000 0.331 25 c C 0.355 174.530 174.090 0.141 0.000 1.280 25 c CA -0.497 55.902 56.329 0.117 0.000 1.746 25 c CB 0.727 43.359 42.510 0.204 0.000 2.328 25 c HN 0.270 8.573 8.230 0.122 0.000 0.521 26 R N 5.021 125.541 120.500 0.033 0.000 2.549 26 R HA 0.363 4.738 4.340 0.058 0.000 0.267 26 R C -1.462 174.828 176.300 -0.018 0.000 1.045 26 R CA -0.012 56.098 56.100 0.017 0.000 1.115 26 R CB 2.739 33.022 30.300 -0.029 0.000 1.121 26 R HN 0.223 8.477 8.270 -0.027 0.000 0.543 27 c N -2.094 116.479 118.600 -0.044 0.000 3.119 27 c HA 0.329 4.850 4.570 -0.081 0.000 0.359 27 c C -0.026 174.030 174.090 -0.057 0.000 1.486 27 c CA -1.478 54.797 56.329 -0.090 0.000 1.556 27 c CB 3.021 45.414 42.510 -0.195 0.000 2.063 27 c HN 0.386 8.600 8.230 -0.026 0.000 0.454 28 S N 1.227 116.890 115.700 -0.062 0.000 2.602 28 S HA 0.117 4.575 4.470 -0.020 0.000 0.246 28 S C -0.517 174.056 174.600 -0.044 0.000 1.009 28 S CA 0.874 59.052 58.200 -0.037 0.000 1.052 28 S CB 0.107 63.290 63.200 -0.029 0.000 0.778 28 S HN 0.295 8.556 8.310 -0.083 0.000 0.455 29 M N -2.187 117.378 119.600 -0.057 0.000 2.872 29 M HA -0.353 4.093 4.480 -0.056 0.000 0.183 29 M C -0.742 175.520 176.300 -0.063 0.000 0.631 29 M CA 2.025 57.294 55.300 -0.052 0.000 0.672 29 M CB -1.331 31.251 32.600 -0.029 0.000 2.432 29 M HN -0.008 8.141 8.290 -0.066 0.102 0.376 30 I N -6.748 113.774 120.570 -0.081 0.000 4.439 30 I HA 0.317 4.447 4.170 -0.067 0.000 0.331 30 I C 0.530 176.578 176.117 -0.114 0.000 1.345 30 I CA -0.194 61.059 61.300 -0.079 0.000 1.193 30 I CB 0.714 38.679 38.000 -0.058 0.000 1.221 30 I HN -0.474 7.610 8.210 -0.089 0.072 0.429 31 G N 4.310 113.010 108.800 -0.168 0.000 2.324 31 G HA2 -0.273 3.474 3.960 -0.355 0.000 0.292 31 G HA3 -0.273 3.542 3.960 -0.241 0.000 0.292 31 G C -0.575 174.219 174.900 -0.177 0.000 1.079 31 G CA 0.850 45.804 45.100 -0.244 0.000 1.026 31 G HN -0.002 8.190 8.290 -0.165 0.000 0.506 32 T N -2.318 112.151 114.554 -0.143 0.000 3.349 32 T HA -0.039 4.257 4.350 -0.091 0.000 0.169 32 T C 0.089 174.741 174.700 -0.080 0.000 0.938 32 T CA -0.215 61.828 62.100 -0.094 0.000 1.017 32 T CB 0.713 69.543 68.868 -0.064 0.000 1.476 32 T HN -0.171 7.982 8.240 -0.145 0.000 0.327 33 N N 3.776 122.441 118.700 -0.058 0.000 2.555 33 N HA 0.054 4.777 4.740 -0.028 0.000 0.244 33 N C -1.317 174.169 175.510 -0.039 0.000 1.114 33 N CA -0.002 53.028 53.050 -0.034 0.000 0.963 33 N CB 0.068 38.547 38.487 -0.013 0.000 1.276 33 N HN -0.022 8.326 8.380 -0.053 0.000 0.510 34 c N 3.678 122.246 118.600 -0.052 0.000 2.325 34 c HA 0.238 4.889 4.570 -0.055 -0.114 0.347 34 c C -0.673 173.415 174.090 -0.003 0.000 1.263 34 c CA -0.633 55.667 56.329 -0.049 0.000 1.806 34 c CB -0.376 42.080 42.510 -0.090 0.000 2.405 34 c HN 0.066 8.262 8.230 -0.056 0.000 0.537 35 E N 3.221 123.419 120.200 -0.003 0.000 2.214 35 E HA 0.259 4.752 4.350 0.026 -0.127 0.274 35 E C -1.064 175.490 176.600 -0.076 0.000 0.977 35 E CA -1.397 55.002 56.400 -0.001 0.000 0.827 35 E CB 2.929 32.666 29.700 0.061 0.000 1.130 35 E HN 0.051 8.404 8.360 -0.012 0.000 0.394 36 c N 3.936 122.492 118.600 -0.073 0.000 2.585 36 c HA 0.050 4.581 4.570 -0.065 0.000 0.406 36 c C -0.491 173.429 174.090 -0.282 0.000 1.312 36 c CA -0.686 55.580 56.329 -0.105 0.000 1.924 36 c CB -0.626 41.860 42.510 -0.040 0.000 2.578 36 c HN 0.206 8.424 8.230 -0.020 0.000 0.580 37 T N 10.509 124.908 114.554 -0.258 0.000 2.794 37 T HA 0.397 4.341 4.350 -0.678 0.000 0.280 37 T C -2.447 172.150 174.700 -0.170 0.000 0.987 37 T CA -2.524 59.360 62.100 -0.359 0.000 0.993 37 T CB 0.224 68.933 68.868 -0.265 0.000 0.939 37 T HN -0.200 7.949 8.240 -0.152 0.000 0.449 38 P HA 0.000 4.405 4.420 -0.025 0.000 0.000 38 P CA 0.000 63.081 63.100 -0.031 0.000 0.000 38 P CB 0.000 31.717 31.700 0.028 0.000 0.000